2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 651059
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C21H22FN5O/c1-25-11-4-8-21(20(25)28)9-12-26(14-21)19-13-17(15-5-2-3-6-16(15)22)24-18-7-10-23-27(18)19/h2-3,5-7,10,13H,4,8-9,11-12,14H2,1H3
• InChIKey: AJNJDYWWGCRCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9779582
• LogD (pH = 7.4): 2.9779937
• Log P: 2.9779942
• Molar Refractivity: 115.049 cm^3
• Polarizability: 40.455868 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.26
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2